(5Z)-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione

C28H31NO5S — CID 44613026

About (5Z)-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 44613026) has the molecular formula C28H31NO5S and a molecular weight of 493.63 g/mol. Its IUPAC name is (5Z)-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 44613026
• Molecular Formula: C28H31NO5S
• Molecular Weight: 493.63 g/mol
• Exact Mass: 493.19
• IUPAC Name: (5Z)-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: COc1ccc(C(=O)CN2C(=O)S/C(=C\c3ccc4c(c3)C(C)(C)CCC4(C)C)C2=O)c(OC)c1
• InChI: InChI=1S/C28H31NO5S/c1-27(2)11-12-28(3,4)21-13-17(7-10-20(21)27)14-24-25(31)29(26(32)35-24)16-22(30)19-9-8-18(33-5)15-23(19)34-6/h7-10,13-15H,11-12,16H2,1-6H3/b24-14-
• InChIKey: MBTSOEMHZJIHNP-OYKKKHCWSA-N
• XLogP: 5.97
• TPSA: 72.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.63
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 44613026) is (5Z)-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione is COc1ccc(C(=O)CN2C(=O)S/C(=C\c3ccc4c(c3)C(C)(C)CCC4(C)C)C2=O)c(OC)c1.

What is the InChIKey of (5Z)-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is MBTSOEMHZJIHNP-OYKKKHCWSA-N. The full InChI is InChI=1S/C28H31NO5S/c1-27(2)11-12-28(3,4)21-13-17(7-10-20(21)27)14-24-25(31)29(26(32)35-24)16-22(30)19-9-8-18(33-5)15-23(19)34-6/h7-10,13-15H,11-12,16H2,1-6H3/b24-14-.

What are the key properties of (5Z)-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione?

(5Z)-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 493.63 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 44613026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).